5-ethyl-1-(1-methylpyrazol-3-yl)triazole-4-carboxylic acid

C9H11N5O2 — CID 79778683

IUPAC5-ethyl-1-(1-methylpyrazol-3-yl)triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1-c1ccn(C)n1
InChIInChI=1S/C9H11N5O2/c1-3-6-8(9(15)16)10-12-14(6)7-4-5-13(2)11-7/h4-5H,3H2,1-2H3,(H,15,16)
InChIKeyRDPWVBHZFYDPGG-UHFFFAOYSA-N
MW221.22 g/mol
LogP0.26
Rot. Bonds3

About 5-ethyl-1-(1-methylpyrazol-3-yl)triazole-4-carboxylic acid

5-ethyl-1-(1-methylpyrazol-3-yl)triazole-4-carboxylic acid (PubChem CID 79778683) has the molecular formula C9H11N5O2 and a molecular weight of 221.22 g/mol. Its IUPAC name is 5-ethyl-1-(1-methylpyrazol-3-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-(1-methylpyrazol-3-yl)triazole-4-carboxylic acid
PubChem CID79778683
Molecular FormulaC9H11N5O2
Molecular Weight221.22 g/mol
Exact Mass221.09
IUPAC Name5-ethyl-1-(1-methylpyrazol-3-yl)triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1-c1ccn(C)n1
InChIInChI=1S/C9H11N5O2/c1-3-6-8(9(15)16)10-12-14(6)7-4-5-13(2)11-7/h4-5H,3H2,1-2H3,(H,15,16)
InChIKeyRDPWVBHZFYDPGG-UHFFFAOYSA-N
XLogP0.26
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-ethylpyrazol-3-yl)-5-propyltriazole-4-carboxylic acid
CID 114250754
1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid
CID 56768611
5-ethyl-1-(2-hydroxyphenyl)triazole-4-carboxylic acid
CID 105492249
1-[4-(diethylamino)phenyl]-5-ethyltriazole-4-carboxylic acid
CID 82200975
1-(3-carboxy-4-chlorophenyl)-5-ethyltriazole-4-carboxylic acid
CID 82200980
1-(2,3-difluorophenyl)-5-ethyltriazole-4-carboxylic acid
CID 61074868
5-ethyl-1-(3-fluoro-4-methylphenyl)triazole-4-carboxylic acid
CID 43142098
1-(2-ethoxyphenyl)-5-ethyltriazole-4-carboxylic acid
CID 53335498
5-ethyl-1-hydroxytriazole-4-carboxylic acid
CID 66632331
1-(1-methylpyrazol-3-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 79778405
1-(6-bromonaphthalen-2-yl)-5-ethyltriazole-4-carboxylic acid
CID 81266807
5-ethyl-1-(4-fluoro-2-iodophenyl)triazole-4-carboxylic acid
CID 79766165

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-(1-methylpyrazol-3-yl)triazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-1-(1-methylpyrazol-3-yl)triazole-4-carboxylic acid (CID 79778683) is 5-ethyl-1-(1-methylpyrazol-3-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-(1-methylpyrazol-3-yl)triazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1-(1-methylpyrazol-3-yl)triazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1-c1ccn(C)n1.
What is the InChIKey of 5-ethyl-1-(1-methylpyrazol-3-yl)triazole-4-carboxylic acid?
The InChIKey is RDPWVBHZFYDPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2/c1-3-6-8(9(15)16)10-12-14(6)7-4-5-13(2)11-7/h4-5H,3H2,1-2H3,(H,15,16).
What are the key properties of 5-ethyl-1-(1-methylpyrazol-3-yl)triazole-4-carboxylic acid?
5-ethyl-1-(1-methylpyrazol-3-yl)triazole-4-carboxylic acid has a molecular weight of 221.22 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-(1-methylpyrazol-3-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 79778683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).